[DFTB-Plus-User] How to relax geometry at 0 GPa pressure?

[Bálint Aradi]

Try to make the tolerances (especially GradElem) tighter.

You can use MD for getting system size at finite temperature. Please do 
not ask here, how to do that, as it is a rather involved (not DFTB+ 
specific) process. Try to consult literature about MD first.

Best regards,

Bálint

On 7/1/24 9:59 PM, Achyut Subedi wrote:
> Hello everyone,
> I want to relax my structure at 0Gpa pressure with the following 
> attached input_script. (renamed as relax_in.hsd).
> The SCC converges and the geometry gets optimized but the pressure of 
> the system is still high around  10^6 pascal. How can I give the 
> threshold value of pressure as a convergence criteria for geometry 
> optimization?
> Also, can I optimize my system at a given temperature? If yes, what 
> setting should I change in the input script?
> 
> Thank you all the community for your time.
> -- 
> Best Regards
> Er. Achyut Subedi
> Registered Mechanical Engineer
> (IOE, TU, Nepal)
> +977-9847703110
> 
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> DFTB-Plus-User at mailman.zfn.uni-bremen.de
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-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.uni-bremen.de/en/lmcqm/b-aradi


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